Influence of oxygen functionalization on physico-chemical properties of imidazolium based ionic liquids – Experimental and computational study

Abstract

In this work, four different oxygen functionalized ionic liquids, 1-(3-hydroxypropyl)-3-methylimidazolium chloride,[OHC3mIm][Cl], 1-(3-hydroxypropyl)-3-ethylimidazolium chloride [OHC3eIm][Cl], 1-(2-oxobutyl)-3-methylimidazolium chloride, [C2OC2mIm][Cl] and 1-(4-hydroxy-2-oxobutyl)-3-methylimidazolium chloride, [OHC2OC2mIm][Cl] were synthesized in liquid state at room temperature. Detailed physico-chemical characterisation (density, viscosity and conductivity) supported with computational simulations for pure ionic liquid and their aqueous solutions were performed. Based on these examinations, interactions in pure ionic liquids and interactions between water and synthesized ionic liquids were discussed. Keywords: Oxygen functionalized ILs, Volumetric properties, Transport properties, Molecular dynamic simulation, DFT calculation, Hydration number